N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 722266
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c12c(nc(nc1N(Cc1n[nH]c(c1)COC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C18H20N8O/c1-25(10-13-7-14(11-27-3)24-23-13)17-15-9-20-26(2)18(15)22-16(21-17)12-5-4-6-19-8-12/h4-9H,10-11H2,1-3H3,(H,23,24)
• InChIKey: OGUHMHVKIUTCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776536
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6459988
• LogD (pH = 7.4): 1.6645068
• Log P: 1.6647656
• Molar Refractivity: 125.1247 cm^3
• Polarizability: 38.92718 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -2.35
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 6